├── .gitignore ├── LICENSE ├── README.md ├── SMARTS.py ├── debug_fragmentation_example.ipynb ├── example2.png ├── execute_fragmentation.py ├── execute_fragmentation_like_paper.py ├── fragmenter.py ├── fragmenter_utils.py ├── graphical abstract2_white_bg.png ├── reference_DB.csv └── structures_DB.csv /.gitignore: -------------------------------------------------------------------------------- 1 | __pycache__ 2 | .vscode/* -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/README.md -------------------------------------------------------------------------------- /SMARTS.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/SMARTS.py -------------------------------------------------------------------------------- /debug_fragmentation_example.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/debug_fragmentation_example.ipynb -------------------------------------------------------------------------------- /example2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/example2.png -------------------------------------------------------------------------------- /execute_fragmentation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/execute_fragmentation.py -------------------------------------------------------------------------------- /execute_fragmentation_like_paper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/execute_fragmentation_like_paper.py -------------------------------------------------------------------------------- /fragmenter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/fragmenter.py -------------------------------------------------------------------------------- /fragmenter_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/fragmenter_utils.py -------------------------------------------------------------------------------- /graphical abstract2_white_bg.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/graphical abstract2_white_bg.png -------------------------------------------------------------------------------- /reference_DB.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/reference_DB.csv -------------------------------------------------------------------------------- /structures_DB.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simonmb/fragmentation_algorithm/HEAD/structures_DB.csv --------------------------------------------------------------------------------